smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CC/C=C1/c2ccc(F)cc2Sc2ccc(Cl)cc21 ZINC000000346577 209543252 /nfs/dbraw/zinc/54/32/52/209543252.db2.gz AYELFEVAWGRWJK-CPSFFCFKSA-N 1 0 333.859 5.327 50 10 EKCARO C[NH+](C)CC/C=C1/c2cc(F)ccc2Sc2ccc(Cl)cc21 ZINC000000347634 563288071 /nfs/dbraw/zinc/28/80/71/563288071.db2.gz VCPRSFYZZOYOEQ-LNKIKWGQSA-N 1 0 333.859 5.327 50 10 EKCARO C[NH+](C)CC/C=C1/c2ccccc2Sc2cc(F)c(Cl)cc21 ZINC000000347648 563991452 /nfs/dbraw/zinc/99/14/52/563991452.db2.gz MCRQBNZKVWYOII-GHXNOFRVSA-N 1 0 333.859 5.327 50 10 EKCARO COc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1Cl ZINC000000429736 563999082 /nfs/dbraw/zinc/99/90/82/563999082.db2.gz XTWOXPSDCVBAGB-UHFFFAOYSA-N 1 0 334.806 5.794 50 10 EKCARO C[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 ZINC000000520423 564020967 /nfs/dbraw/zinc/02/09/67/564020967.db2.gz MEGKGFLRLJLXDL-NVNXTCNLSA-N 1 0 330.904 5.333 50 10 EKCARO Oc1ccc2ccccc2c1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000000975742 564012947 /nfs/dbraw/zinc/01/29/47/564012947.db2.gz PRZVBHGCKWIOFQ-UHFFFAOYSA-N 1 0 331.459 5.000 50 10 EKCARO CCN1c2ccccc2S/C1=C/c1sc2ccccc2[n+]1CC ZINC000001605563 209766658 /nfs/dbraw/zinc/76/66/58/209766658.db2.gz WCJHMNADZOKGGL-UHFFFAOYSA-N 1 0 339.509 5.139 50 10 EKCARO CC[NH+](CC)Cc1cc(C(C)(C)CC)cc(-c2ccccc2)c1O ZINC000001718279 564056336 /nfs/dbraw/zinc/05/63/36/564056336.db2.gz POZQGXXZKSCTNO-UHFFFAOYSA-N 1 0 325.496 5.589 50 10 EKCARO CC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 ZINC000001774119 564087468 /nfs/dbraw/zinc/08/74/68/564087468.db2.gz SILHECPPOKQRBA-SXGWCWSVSA-N 1 0 344.931 5.723 50 10 EKCARO CCN1c2ccccc2S/C1=C/c1ccc2cc(C)ccc2[n+]1CC ZINC000001804384 564087793 /nfs/dbraw/zinc/08/77/93/564087793.db2.gz PJPAFLGFCXGCRU-UHFFFAOYSA-N 1 0 347.507 5.386 50 10 EKCARO C[NH+](C)CCC/C=C1/c2ccccc2Sc2c(O)cc(Cl)cc21 ZINC000002187502 564130267 /nfs/dbraw/zinc/13/02/67/564130267.db2.gz JORLXIPZSUNGJG-AUWJEWJLSA-N 1 0 345.895 5.284 50 10 EKCARO CCN1c2ccccc2C=C/C1=C\c1cc[n+](CC)c2ccccc12 ZINC000002539430 563439910 /nfs/dbraw/zinc/43/99/10/563439910.db2.gz CJRNTVYQEXDVCB-UHFFFAOYSA-N 1 0 327.451 5.041 50 10 EKCARO C[NH2+]CCc1c2ccccc2n(-c2ccccc2)c1-c1ccccc1 ZINC000002835944 563917997 /nfs/dbraw/zinc/91/79/97/563917997.db2.gz MIGXTNZZZYVYHD-UHFFFAOYSA-N 1 0 326.443 5.059 50 10 EKCARO CC[n+]1c(/C=C/N2CCCc3ccccc32)sc2cc(C)c(C)cc21 ZINC000002975205 135659023 /nfs/dbraw/zinc/65/90/23/135659023.db2.gz VLMOEKVLAUTPJF-UHFFFAOYSA-N 1 0 349.523 5.249 50 10 EKCARO C[n+]1c(CC=CC=Nc2cccc3ccccc32)ccc2ccccc21 ZINC000003129744 563473505 /nfs/dbraw/zinc/47/35/05/563473505.db2.gz DNQCIQAVKRGCEA-UHFFFAOYSA-O 1 0 337.446 5.457 50 10 EKCARO C[n+]1c(CC=CC=Nc2ccc3ccccc3c2)ccc2ccccc21 ZINC000003129748 563473497 /nfs/dbraw/zinc/47/34/97/563473497.db2.gz IXPQPESCRPTHKT-UHFFFAOYSA-O 1 0 337.446 5.457 50 10 EKCARO CC[n+]1c(/C=C2\C=Cc3ccccc3N2CC)sc2ccccc21 ZINC000003146748 135659217 /nfs/dbraw/zinc/65/92/17/135659217.db2.gz UJCNDPYFYMAVSQ-UHFFFAOYSA-N 1 0 333.480 5.103 50 10 EKCARO CC[C@@H](C)[n+]1c(C)cc(C=C2Sc3ccccc3N2CC)cc1C ZINC000003179365 564155682 /nfs/dbraw/zinc/15/56/82/564155682.db2.gz LVCYYMOOYNXYJI-OAHLLOKOSA-N 1 0 339.528 5.514 50 10 EKCARO CC[C@H](C)[n+]1c(C)cc(C=C2Sc3ccccc3N2CC)cc1C ZINC000003179366 209973705 /nfs/dbraw/zinc/97/37/05/209973705.db2.gz LVCYYMOOYNXYJI-HNNXBMFYSA-N 1 0 339.528 5.514 50 10 EKCARO CCCC[n+]1c(C)cc(C=C2Sc3ccccc3N2C)cc1C ZINC000003218723 564156107 /nfs/dbraw/zinc/15/61/07/564156107.db2.gz MRZVWXXIKABTLB-UHFFFAOYSA-N 1 0 325.501 5.033 50 10 EKCARO C[NH+](C)CC/C=C1\c2ccsc2SCc2ccc(Cl)cc21 ZINC000003634240 564159229 /nfs/dbraw/zinc/15/92/29/564159229.db2.gz VMRFADLSMBMWCI-LNKIKWGQSA-N 1 0 335.925 5.391 50 10 EKCARO C[NH+](C)CC/C=C1/c2ccsc2SCc2ccc(Cl)cc21 ZINC000003634241 210068475 /nfs/dbraw/zinc/06/84/75/210068475.db2.gz VMRFADLSMBMWCI-CPSFFCFKSA-N 1 0 335.925 5.391 50 10 EKCARO C[NH+]1CCC(=C2c3ccsc3SCc3ccc(Cl)cc32)CC1 ZINC000003634242 210069308 /nfs/dbraw/zinc/06/93/08/210069308.db2.gz CJIDYOVJWHCQJR-UHFFFAOYSA-N 1 0 347.936 5.535 50 10 EKCARO CC[n+]1c(/C=C2\C=Cc3ccc(C)cc3N2C)ccc2cc(C)ccc21 ZINC000003656512 564125092 /nfs/dbraw/zinc/12/50/92/564125092.db2.gz CTRFRXQMMRLDRG-UHFFFAOYSA-N 1 0 341.478 5.268 50 10 EKCARO CCN1c2ccc(C)cc2S/C1=C/c1ccc2ccccc2[n+]1CC ZINC000003656557 210071616 /nfs/dbraw/zinc/07/16/16/210071616.db2.gz RBRVMADVSBTEGC-UHFFFAOYSA-N 1 0 347.507 5.386 50 10 EKCARO CCN1c2ccccc2C=C/C1=C\c1ccc2ccccc2[n+]1CC ZINC000003877501 563490212 /nfs/dbraw/zinc/49/02/12/563490212.db2.gz AGJZCWVTGOVGBS-UHFFFAOYSA-N 1 0 327.451 5.041 50 10 in-vivo EKCARO Cc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c([N+](=O)[O-])c1 ZINC000003893993 564159651 /nfs/dbraw/zinc/15/96/51/564159651.db2.gz YSEMAEAEINQNIP-UHFFFAOYSA-N 1 0 329.359 5.348 50 10 EKCARO Cc1ccc([N+](=O)[O-])cc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000003896842 210086062 /nfs/dbraw/zinc/08/60/62/210086062.db2.gz GWGKSIQNCPTUGE-UHFFFAOYSA-N 1 0 329.359 5.348 50 10 EKCARO Brc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000003899975 563490919 /nfs/dbraw/zinc/49/09/19/563490919.db2.gz PRICPBFUNYHTPR-UHFFFAOYSA-N 1 0 349.231 5.894 50 10 EKCARO FC(F)(F)c1cccc(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000003909549 564060367 /nfs/dbraw/zinc/06/03/67/564060367.db2.gz HIRXKQUEQXKPCJ-UHFFFAOYSA-N 1 0 338.332 6.150 50 10 EKCARO Clc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1Cl ZINC000003909555 210091500 /nfs/dbraw/zinc/09/15/00/210091500.db2.gz LPETYCFVRJJRIU-UHFFFAOYSA-N 1 0 339.225 6.438 50 10 EKCARO Clc1ccc(Cl)c(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000003953564 210096426 /nfs/dbraw/zinc/09/64/26/210096426.db2.gz MKNUCNGACYUXJN-UHFFFAOYSA-N 1 0 339.225 6.438 50 10 EKCARO CC(C)CC[C@@H](CC[NH2+]Cc1ccc(N(C)C)cc1)c1ccco1 ZINC000004000304 564159916 /nfs/dbraw/zinc/15/99/16/564159916.db2.gz XKXQLXGLMXTLEN-IBGZPJMESA-N 1 0 328.500 5.045 50 10 EKCARO CC(C)CC[C@H](CC[NH2+]Cc1ccc(N(C)C)cc1)c1ccco1 ZINC000004000305 564159922 /nfs/dbraw/zinc/15/99/22/564159922.db2.gz XKXQLXGLMXTLEN-LJQANCHMSA-N 1 0 328.500 5.045 50 10 EKCARO CCCCCC[n+]1ccccc1/C=C/c1ccc(N(CC)CC)cc1 ZINC000004054214 564060922 /nfs/dbraw/zinc/06/09/22/564060922.db2.gz DQLNJOFQUSTLOL-UHFFFAOYSA-N 1 0 337.531 5.571 50 10 EKCARO c1[nH]c2ccccc2c1CCNc1c2ccccc2[nH+]c2ccccc21 ZINC000004073156 210113399 /nfs/dbraw/zinc/11/33/99/210113399.db2.gz BBZAEOUKIQSLMH-UHFFFAOYSA-N 1 0 337.426 5.524 50 10 EKCARO CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1 ZINC000004081420 210114188 /nfs/dbraw/zinc/11/41/88/210114188.db2.gz ROVFEQPPDLBNAV-UHFFFAOYSA-N 1 0 333.499 5.252 50 10 EKCARO CC[n+]1c(/C=C2\C=Cc3cc(C)ccc3N2C)ccc2cc(C)ccc21 ZINC000004115865 564160645 /nfs/dbraw/zinc/16/06/45/564160645.db2.gz ZFAAOWWRWMUQCL-UHFFFAOYSA-N 1 0 341.478 5.268 50 10 EKCARO CN(/C=C/C=C/C=C/C1=[N+](C)c2ccccc2C1(C)C)c1ccccc1 ZINC000004117551 210124717 /nfs/dbraw/zinc/12/47/17/210124717.db2.gz MTUNGOXHAUHXPD-UHFFFAOYSA-N 1 0 343.494 5.455 50 10 EKCARO CCN1c2ccccc2SC1=Cc1ccc2cc(C)ccc2[n+]1C ZINC000004123262 564160811 /nfs/dbraw/zinc/16/08/11/564160811.db2.gz KBXXJPOELCNOTM-UHFFFAOYSA-N 1 0 333.480 5.021 50 10 EKCARO CCN1c2ccccc2SC1=Cc1ccc2ccc(C)cc2[n+]1C ZINC000004123263 564160797 /nfs/dbraw/zinc/16/07/97/564160797.db2.gz YKJOWWNHXPDSBY-UHFFFAOYSA-N 1 0 333.480 5.021 50 10 EKCARO CC[n+]1c(/C=C2\C=Cc3ccc(C)cc3N2CC)sc2ccccc21 ZINC000004123264 564160784 /nfs/dbraw/zinc/16/07/84/564160784.db2.gz AOTHBGIUDBEFII-UHFFFAOYSA-N 1 0 347.507 5.411 50 10 EKCARO CCN1c2ccccc2SC1=Cc1ccc2cccc(C)c2[n+]1C ZINC000004123265 564160801 /nfs/dbraw/zinc/16/08/01/564160801.db2.gz GCMCNRXQNUVCJZ-UHFFFAOYSA-N 1 0 333.480 5.021 50 10 EKCARO CC(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000004151260 563495976 /nfs/dbraw/zinc/49/59/76/563495976.db2.gz OSHKKYSYOUUOFF-UHFFFAOYSA-N 1 0 327.387 5.090 50 10 EKCARO COc1ccc(OC)c(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000004168505 210138603 /nfs/dbraw/zinc/13/86/03/210138603.db2.gz YVQXFSMRTWYKKB-UHFFFAOYSA-N 1 0 330.387 5.149 50 10 EKCARO CCN1C=C/C(=C\c2ccc3cc(C)ccc3[n+]2CC)c2ccccc21 ZINC000004178580 564161023 /nfs/dbraw/zinc/16/10/23/564161023.db2.gz GCZBXQZAWKSXKU-UHFFFAOYSA-N 1 0 341.478 5.350 50 10 EKCARO Cc1ccc(C[NH+](Cc2ccccc2)Cc2ccccc2)c(O)c1C ZINC000004180531 564161042 /nfs/dbraw/zinc/16/10/42/564161042.db2.gz JYKXQQJCNNIUSV-UHFFFAOYSA-N 1 0 331.459 5.211 50 10 EKCARO O=C1C=CC(=NNc2ccc(Cl)cc2)C=C1C[NH+]1CCCCC1 ZINC000004301013 210164406 /nfs/dbraw/zinc/16/44/06/210164406.db2.gz ICHZAZLCZSZIFU-QZQOTICOSA-N 1 0 329.831 5.447 50 10 EKCARO CC1=CC(=NNc2ccc(Cl)cc2)C=C(C[NH+]2CCCCC2)C1=O ZINC000004301016 210164286 /nfs/dbraw/zinc/16/42/86/210164286.db2.gz HNQYXXSULQJSJI-QURGRASLSA-N 1 0 343.858 5.755 50 10 EKCARO CC1=CC(=NNc2ccc(Cl)cc2)C=C(C[NH+]2CCCC2)C1=O ZINC000004301018 210163645 /nfs/dbraw/zinc/16/36/45/210163645.db2.gz JFQASHVZFSYYCB-QZQOTICOSA-N 1 0 329.831 5.365 50 10 EKCARO COc1ccc(NN=C2C=C(C)C(=O)C(C[NH+]3CCCCC3)=C2)cc1 ZINC000004301019 210163889 /nfs/dbraw/zinc/16/38/89/210163889.db2.gz ZKVYNTLHODDHIF-QURGRASLSA-N 1 0 339.439 5.111 50 10 EKCARO CN(C)c1ccc(/C=C/C2=[NH+]c3c(ccc4ccccc34)C2(C)C)cc1 ZINC000004336716 210174319 /nfs/dbraw/zinc/17/43/19/210174319.db2.gz WHDGXNFAEPCCQI-LFIBNONCSA-N 1 0 340.470 5.983 50 10 EKCARO Brc1cccc(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000004358607 201597947 /nfs/dbraw/zinc/59/79/47/201597947.db2.gz GECSCZAXMGZROI-UHFFFAOYSA-N 1 0 349.231 5.894 50 10 EKCARO CN(C)c1ccc(C=Cc2sc3ccc4ccccc4c3[n+]2C)cc1 ZINC000004365691 210180758 /nfs/dbraw/zinc/18/07/58/210180758.db2.gz DTRUZOYPUFQFMH-UHFFFAOYSA-N 1 0 345.491 5.115 50 10 EKCARO Cc1ccc2[nH+]c3ccccc3c(Nc3cc([N+](=O)[O-])ccc3C)c2c1 ZINC000004718283 210257248 /nfs/dbraw/zinc/25/72/48/210257248.db2.gz HBMZXZKIGVBIRS-UHFFFAOYSA-N 1 0 343.386 5.657 50 10 EKCARO Cc1cccc2c(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3[nH+]c12 ZINC000004981555 563517425 /nfs/dbraw/zinc/51/74/25/563517425.db2.gz JTVKYDSHCKUUGM-UHFFFAOYSA-N 1 0 329.359 5.348 50 10 EKCARO C[N@H+](Cc1ccccc1)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O ZINC000004987577 210351560 /nfs/dbraw/zinc/35/15/60/210351560.db2.gz ZWDUMIBRDHSDRN-UHFFFAOYSA-N 1 0 339.523 5.619 50 10 EKCARO COc1cc([N+](=O)[O-])ccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000005061793 563520516 /nfs/dbraw/zinc/52/05/16/563520516.db2.gz ULZIVHMLYBNIQW-UHFFFAOYSA-N 1 0 345.358 5.048 50 10 EKCARO CC(=O)Nc1cccc(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000005138597 563994542 /nfs/dbraw/zinc/99/45/42/563994542.db2.gz DAXWTRUFZJLYHE-UHFFFAOYSA-N 1 0 327.387 5.090 50 10 EKCARO Cn1ccsc1=[N+]=Nc1c2ccccc2n(C)c1-c1ccccc1 ZINC000005161557 563521671 /nfs/dbraw/zinc/52/16/71/563521671.db2.gz MBSCGGXZUJHLJX-UHFFFAOYSA-N 1 0 333.440 5.147 50 10 EKCARO C[C@H]1N(C)c2ccc(/C=C/c3sc4ccccc4[n+]3C)cc2C1(C)C ZINC000005173794 564005817 /nfs/dbraw/zinc/00/58/17/564005817.db2.gz DLURDNCTABOMCB-OAHLLOKOSA-N 1 0 349.523 5.012 50 10 EKCARO C[C@@H]1N(C)c2ccc(/C=C/c3sc4ccccc4[n+]3C)cc2C1(C)C ZINC000005173798 564005838 /nfs/dbraw/zinc/00/58/38/564005838.db2.gz DLURDNCTABOMCB-HNNXBMFYSA-N 1 0 349.523 5.012 50 10 EKCARO Oc1ccc(-c2ccccc2)cc1C[NH2+]C12CC3CC(CC(C3)C1)C2 ZINC000005179289 563522035 /nfs/dbraw/zinc/52/20/35/563522035.db2.gz OUMRNKSTLMHUAQ-UHFFFAOYSA-N 1 0 333.475 5.118 50 10 EKCARO CC(=O)Nc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000005313835 564002558 /nfs/dbraw/zinc/00/25/58/564002558.db2.gz PNFNIBHFZTVEJF-UHFFFAOYSA-N 1 0 327.387 5.090 50 10 EKCARO CCCC[n+]1c(C)cc(C=C2Sc3ccccc3N2CC)cc1C ZINC000005503556 564004748 /nfs/dbraw/zinc/00/47/48/564004748.db2.gz CNUIBMYAKBDLIT-UHFFFAOYSA-N 1 0 339.528 5.515 50 10 EKCARO c1ccc(-c2nc(C[NH+]3CCCCCC3)[nH]c2-c2ccccc2)cc1 ZINC000005532122 564005095 /nfs/dbraw/zinc/00/50/95/564005095.db2.gz UTWARGQQYVQQKM-UHFFFAOYSA-N 1 0 331.463 5.120 50 10 EKCARO C[C@H]([NH2+]CCC(c1ccccc1)c1ccccc1)c1ccccc1O ZINC000005672191 563544811 /nfs/dbraw/zinc/54/48/11/563544811.db2.gz RCDMSFXEDZYIRV-SFHVURJKSA-N 1 0 331.459 5.265 50 10 EKCARO C[C@@H]([NH2+]CCC(c1ccccc1)c1ccccc1)c1ccccc1O ZINC000005675564 563545231 /nfs/dbraw/zinc/54/52/31/563545231.db2.gz RCDMSFXEDZYIRV-GOSISDBHSA-N 1 0 331.459 5.265 50 10 EKCARO CCOC(=O)c1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000006418394 563568015 /nfs/dbraw/zinc/56/80/15/563568015.db2.gz HVQQJEDCKJRINC-UHFFFAOYSA-N 1 0 342.398 5.308 50 10 EKCARO CCOc1ccc(-n2c(C)cc(C[NH2+]Cc3ccc(C)cc3)c2C)cc1 ZINC000006784979 564097740 /nfs/dbraw/zinc/09/77/40/564097740.db2.gz TZICJWZVRZLCQV-UHFFFAOYSA-N 1 0 348.490 5.091 50 10 EKCARO CCN(CC)c1ccc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1 ZINC000006869661 206520516 /nfs/dbraw/zinc/52/05/16/206520516.db2.gz CJMXVXYMYBVBPL-UUVJWNOVSA-N 1 0 340.555 5.371 50 10 EKCARO CN(C)c1ccc(/C=C/C2=[NH+]c3ccc4ccccc4c3C2(C)C)cc1 ZINC000006996195 564102759 /nfs/dbraw/zinc/10/27/59/564102759.db2.gz PQQVNKIQVQJCIJ-LFIBNONCSA-N 1 0 340.470 5.983 50 10 EKCARO O=[N+]([O-])c1cc(Nc2c3ccccc3[nH+]c3ccccc32)ccc1Cl ZINC000006996983 564102780 /nfs/dbraw/zinc/10/27/80/564102780.db2.gz LZMCBDAMIUGXGS-UHFFFAOYSA-N 1 0 349.777 5.693 50 10 EKCARO O=[N+]([O-])c1ccc(Cl)c(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000006996993 564102790 /nfs/dbraw/zinc/10/27/90/564102790.db2.gz SDUMLHUESXCTIA-UHFFFAOYSA-N 1 0 349.777 5.693 50 10 EKCARO COc1ccc([N+](=O)[O-])cc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000008648896 563634215 /nfs/dbraw/zinc/63/42/15/563634215.db2.gz PKTDIPACDGKPJY-UHFFFAOYSA-N 1 0 345.358 5.048 50 10 EKCARO CCCCCc1ccc(N[N+](=O)c2ccc(CCCCC)cc2)cc1 ZINC000012419875 211375129 /nfs/dbraw/zinc/37/51/29/211375129.db2.gz OTPIZMGFGQDRNH-VHXPQNKSSA-N 1 0 338.495 7.078 50 10 EKCARO COc1ccc2[nH+]c3cc(Cl)ccc3c(N3CCC(C)CC3)c2c1 ZINC000013040540 563686360 /nfs/dbraw/zinc/68/63/60/563686360.db2.gz KSCJNKABPIXQBV-UHFFFAOYSA-N 1 0 340.854 5.286 50 10 EKCARO C[N@H+](Cc1ccccc1Cl)Cc1cc(Cl)c2ccccc2c1O ZINC000013074330 563687258 /nfs/dbraw/zinc/68/72/58/563687258.db2.gz WKGYCCIGLVTRFK-UHFFFAOYSA-N 1 0 346.257 5.484 50 10 EKCARO CCN1c2c(cc(C)c3ccccc32)C=C/C1=C\c1ccc(C)c[n+]1C ZINC000013361994 563697139 /nfs/dbraw/zinc/69/71/39/563697139.db2.gz ZGNGCHLPHWFLCB-UHFFFAOYSA-N 1 0 341.478 5.175 50 10 EKCARO CC[NH+](CC)CCCCN1c2ccccc2Oc2ccc(Cl)cc21 ZINC000013831231 135703699 /nfs/dbraw/zinc/70/36/99/135703699.db2.gz GYBXAGDWMCJZJK-UHFFFAOYSA-N 1 0 344.886 5.706 50 10 in-vitro EKCARO C[C@@H]1CCCC[N@@H+]1Cc1cc(-c2nc3ccccc3s2)ccc1O ZINC000014995203 563770999 /nfs/dbraw/zinc/77/09/99/563770999.db2.gz DOMWNLXQXNWXRT-CQSZACIVSA-N 1 0 338.476 5.043 50 10 EKCARO C[C@H]1CCCC[N@@H+]1Cc1cc(-c2nc3ccccc3s2)ccc1O ZINC000014995205 563770938 /nfs/dbraw/zinc/77/09/38/563770938.db2.gz DOMWNLXQXNWXRT-AWEZNQCLSA-N 1 0 338.476 5.043 50 10 EKCARO CC[n+]1cc(C)ccc1/C=C1\C=Cc2cc(C)c3ccccc3c2N1C ZINC000015828403 135708739 /nfs/dbraw/zinc/70/87/39/135708739.db2.gz UHEAQNKJKZIQPT-UHFFFAOYSA-N 1 0 341.478 5.268 50 10 EKCARO CC[n+]1c(/C=C2\C=Cc3ccc(C)cc3N2C)ccc2ccc(C)cc21 ZINC000015828405 563793081 /nfs/dbraw/zinc/79/30/81/563793081.db2.gz RCXZVIWUEUSFHB-UHFFFAOYSA-N 1 0 341.478 5.268 50 10 EKCARO CC[n+]1c(/C=C2\C=Cc3cc(C)ccc3N2C)ccc2ccc(C)cc21 ZINC000015828407 563792993 /nfs/dbraw/zinc/79/29/93/563792993.db2.gz HUGKXKAHEZWHSP-UHFFFAOYSA-N 1 0 341.478 5.268 50 10 EKCARO Cc1ccc(C)c(C[NH+](Cc2ccccc2)Cc2ccccc2)c1O ZINC000020357346 212122115 /nfs/dbraw/zinc/12/21/15/212122115.db2.gz QOLHSISVIITRMY-UHFFFAOYSA-N 1 0 331.459 5.211 50 10 EKCARO CC[n+]1c(/C=C2\Sc3ccc(C)cc3N2C)ccc2cc(C)ccc21 ZINC000020807620 212174574 /nfs/dbraw/zinc/17/45/74/212174574.db2.gz CGYIWHAAWGERRS-UHFFFAOYSA-N 1 0 347.507 5.305 50 10 EKCARO CN(C)c1ccc(/C=C/c2cc(C(C)(C)C)c3ccccc3[s+]2)cc1 ZINC000027988446 564177408 /nfs/dbraw/zinc/17/74/08/564177408.db2.gz YWUPMNYZZPKJFM-NTCAYCPXSA-N 1 0 348.535 6.716 50 10 EKCARO CN(C)c1ccc(C[NH2+]CCC2(c3ccccc3)CCCCC2)cc1 ZINC000032092421 212787021 /nfs/dbraw/zinc/78/70/21/212787021.db2.gz VTEVINMCXCVSNA-UHFFFAOYSA-N 1 0 336.523 5.134 50 10 EKCARO CCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2ccccc21 ZINC000032703949 563691768 /nfs/dbraw/zinc/69/17/68/563691768.db2.gz PQWSKDUGGYGQND-UHFFFAOYSA-N 1 0 337.512 5.225 50 10 EKCARO Cc1ccsc1[C@@H]1CCCCC[N@@H+]1Cc1cc(Cl)ccc1O ZINC000033087114 563914914 /nfs/dbraw/zinc/91/49/14/563914914.db2.gz DVJZXESPKWIKAH-INIZCTEOSA-N 1 0 335.900 5.533 50 10 EKCARO Cc1ccsc1[C@H]1CCCCC[N@@H+]1Cc1cc(Cl)ccc1O ZINC000033087115 563914890 /nfs/dbraw/zinc/91/48/90/563914890.db2.gz DVJZXESPKWIKAH-MRXNPFEDSA-N 1 0 335.900 5.533 50 10 EKCARO Cc1ccc([C@@H]2CCCCC[N@@H+]2Cc2cc(Cl)ccc2O)s1 ZINC000033087116 563915012 /nfs/dbraw/zinc/91/50/12/563915012.db2.gz XKEBPOPQDZZNDE-INIZCTEOSA-N 1 0 335.900 5.533 50 10 EKCARO Cc1ccc([C@H]2CCCCC[N@@H+]2Cc2cc(Cl)ccc2O)s1 ZINC000033087117 563914997 /nfs/dbraw/zinc/91/49/97/563914997.db2.gz XKEBPOPQDZZNDE-MRXNPFEDSA-N 1 0 335.900 5.533 50 10 EKCARO CCOc1cccc(C[N@@H+]2CCCCC[C@@H]2c2sccc2C)c1O ZINC000033087244 563914967 /nfs/dbraw/zinc/91/49/67/563914967.db2.gz NNLVGVKYISLPHV-QGZVFWFLSA-N 1 0 345.508 5.278 50 10 EKCARO CCOc1cccc(C[N@@H+]2CCCCC[C@H]2c2sccc2C)c1O ZINC000033087245 563914961 /nfs/dbraw/zinc/91/49/61/563914961.db2.gz NNLVGVKYISLPHV-KRWDZBQOSA-N 1 0 345.508 5.278 50 10 EKCARO CCOc1cccc(C[N@@H+]2CCCCC[C@@H]2c2ccc(C)s2)c1O ZINC000033087246 563914925 /nfs/dbraw/zinc/91/49/25/563914925.db2.gz HBRARILAQPAITN-QGZVFWFLSA-N 1 0 345.508 5.278 50 10 EKCARO CCOc1cccc(C[N@@H+]2CCCCC[C@H]2c2ccc(C)s2)c1O ZINC000033087247 202249145 /nfs/dbraw/zinc/24/91/45/202249145.db2.gz HBRARILAQPAITN-KRWDZBQOSA-N 1 0 345.508 5.278 50 10 EKCARO CCOc1cccc(C[N@@H+]2CCCCC[C@@H]2c2cccc(F)c2)c1O ZINC000033087248 563915023 /nfs/dbraw/zinc/91/50/23/563915023.db2.gz IAJODUKGVWDXTF-LJQANCHMSA-N 1 0 343.442 5.047 50 10 EKCARO CCOc1cccc(C[N@@H+]2CCCCC[C@H]2c2cccc(F)c2)c1O ZINC000033087249 563914896 /nfs/dbraw/zinc/91/48/96/563914896.db2.gz IAJODUKGVWDXTF-IBGZPJMESA-N 1 0 343.442 5.047 50 10 EKCARO C[NH+](C)CC/C=C1\c2ccc(F)cc2Sc2ccc(Cl)cc21 ZINC000033306227 563973322 /nfs/dbraw/zinc/97/33/22/563973322.db2.gz AYELFEVAWGRWJK-LNKIKWGQSA-N 1 0 333.859 5.327 50 10 EKCARO C[NH+](C)CC/C=C1\c2cc(F)ccc2Sc2ccc(Cl)cc21 ZINC000033306238 563973377 /nfs/dbraw/zinc/97/33/77/563973377.db2.gz VCPRSFYZZOYOEQ-CPSFFCFKSA-N 1 0 333.859 5.327 50 10 EKCARO CC(C)c1ccc2c(c1)/C(=C/CC[NH+](C)C)c1ccc(F)cc1S2 ZINC000033306239 563973363 /nfs/dbraw/zinc/97/33/63/563973363.db2.gz BSQQVIBIPIIXHP-UBKPWBPPSA-N 1 0 341.495 5.797 50 10 EKCARO CC(C)c1ccc2c(c1)/C(=C\CC[NH+](C)C)c1ccc(F)cc1S2 ZINC000033306240 202255827 /nfs/dbraw/zinc/25/58/27/202255827.db2.gz BSQQVIBIPIIXHP-FMQZQXMHSA-N 1 0 341.495 5.797 50 10 EKCARO COc1cc(Cl)cc2c1Sc1ccccc1/C2=C\CC[NH+](C)C ZINC000033306243 563973359 /nfs/dbraw/zinc/97/33/59/563973359.db2.gz KXECCBGQPJGJGD-RIYZIHGNSA-N 1 0 345.895 5.197 50 10 EKCARO COc1cc(Cl)cc2c1Sc1ccccc1/C2=C/CC[NH+](C)C ZINC000033306244 563915740 /nfs/dbraw/zinc/91/57/40/563915740.db2.gz KXECCBGQPJGJGD-ZSOIEALJSA-N 1 0 345.895 5.197 50 10 EKCARO C[NH+](C)CC/C=C1\c2ccccc2Sc2cc(F)c(Cl)cc21 ZINC000033306245 563915713 /nfs/dbraw/zinc/91/57/13/563915713.db2.gz MCRQBNZKVWYOII-KPKJPENVSA-N 1 0 333.859 5.327 50 10 EKCARO C[NH+](C)CCC/C=C1\c2ccccc2Sc2c(O)cc(Cl)cc21 ZINC000033349932 563974818 /nfs/dbraw/zinc/97/48/18/563974818.db2.gz JORLXIPZSUNGJG-VGOFMYFVSA-N 1 0 345.895 5.284 50 10 EKCARO CC[N+](CC)(CC)c1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000036381195 213092755 /nfs/dbraw/zinc/09/27/55/213092755.db2.gz SQFRJUTZPWSTSX-SDNWHVSQSA-N 1 0 331.483 5.772 50 10 EKCARO CC[N+](CC)(CC)c1ccc(/C=C/c2ccc3ccccc3n2)cc1 ZINC000036381196 213092447 /nfs/dbraw/zinc/09/24/47/213092447.db2.gz FQGYRDNJJXCOFJ-RVDMUPIBSA-N 1 0 331.483 5.772 50 10 EKCARO Oc1cc2c(cc1C[N@@H+]1CCC[C@H](C(F)(F)F)C1)oc1ccccc12 ZINC000057535377 564154834 /nfs/dbraw/zinc/15/48/34/564154834.db2.gz CWAIJMMWEOSQDA-ZDUSSCGKSA-N 1 0 349.352 5.066 50 10 EKCARO Oc1cc2c(cc1C[N@@H+]1CCC[C@@H](C(F)(F)F)C1)oc1ccccc12 ZINC000057535379 564154829 /nfs/dbraw/zinc/15/48/29/564154829.db2.gz CWAIJMMWEOSQDA-CYBMUJFWSA-N 1 0 349.352 5.066 50 10 EKCARO C[NH+]1CCC(Nc2ccc(/N=N/c3ccccc3)c3c2CCCC3)CC1 ZINC000059719263 563949274 /nfs/dbraw/zinc/94/92/74/563949274.db2.gz OZPZJTPINORJST-OCOZRVBESA-N 1 0 348.494 5.487 50 10 EKCARO CC[NH+](CC)CCNc1ccc(/N=N/c2ccccc2)c2ccccc12 ZINC000071767006 563929596 /nfs/dbraw/zinc/92/95/96/563929596.db2.gz FIQJGKLNYNOONW-OCOZRVBESA-N 1 0 346.478 6.009 50 10 EKCARO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(N)cc3)c2c1 ZINC000072107677 216009498 /nfs/dbraw/zinc/00/94/98/216009498.db2.gz RJCVPTNTFHHQJG-UHFFFAOYSA-N 1 0 349.821 5.376 50 10 EKCARO FC(F)(F)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000075271290 564081351 /nfs/dbraw/zinc/08/13/51/564081351.db2.gz AGUCWTKNWALXQC-UHFFFAOYSA-N 1 0 338.332 6.150 50 10 EKCARO CN(C)c1ccc(/C=C/c2cccc3cc4ccccc4[n+](C)c23)cc1 ZINC000075402886 564084002 /nfs/dbraw/zinc/08/40/02/564084002.db2.gz GMCUVKYEMSGURZ-SDNWHVSQSA-N 1 0 339.462 5.054 50 10 EKCARO COc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1OC ZINC000096028090 564145074 /nfs/dbraw/zinc/14/50/74/564145074.db2.gz OYVPLBCEFWDLLH-UHFFFAOYSA-N 1 0 330.387 5.149 50 10 EKCARO C[N+](C)(C)c1ccc(/N=N/c2ccc(/N=N/c3ccccc3)cc2)cc1 ZINC000096191712 564145969 /nfs/dbraw/zinc/14/59/69/564145969.db2.gz SKELTUYJTNHGMP-VTJHEJDCSA-N 1 0 344.442 6.714 50 10 EKCARO c1ccc(/N=N/c2c(OC[C@@H]3CCC[NH2+]C3)ccc3ccccc32)cc1 ZINC000100058837 203989297 /nfs/dbraw/zinc/98/92/97/203989297.db2.gz ZQHRCSGRGBEING-OIUDPUMTSA-N 1 0 345.446 5.634 50 10 EKCARO c1ccc(/N=N/c2c(OC[C@H]3CCC[NH2+]C3)ccc3ccccc32)cc1 ZINC000100058843 219089998 /nfs/dbraw/zinc/08/99/98/219089998.db2.gz ZQHRCSGRGBEING-QDVZYSMTSA-N 1 0 345.446 5.634 50 10 EKCARO c1ccc(/N=N/c2c(OCC3CC[NH2+]CC3)ccc3ccccc32)cc1 ZINC000100058848 203988409 /nfs/dbraw/zinc/98/84/09/203988409.db2.gz OZQZLTMCDHGVSH-OCOZRVBESA-N 1 0 345.446 5.634 50 10 EKCARO CN(C)c1ccc(/C=C\C2=[NH+]c3ccc4ccccc4c3C2(C)C)cc1 ZINC000103688473 564022965 /nfs/dbraw/zinc/02/29/65/564022965.db2.gz PQQVNKIQVQJCIJ-WJDWOHSUSA-N 1 0 340.470 5.983 50 10 EKCARO CN(C)c1ccc(/C=C\c2cccc3cc4ccccc4[n+](C)c23)cc1 ZINC000212442877 564080121 /nfs/dbraw/zinc/08/01/21/564080121.db2.gz GMCUVKYEMSGURZ-KAMYIIQDSA-N 1 0 339.462 5.054 50 10 EKCARO